(2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide

C24H26ClF3N2O6 — CID 155254373

IUPAC(2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide
SMILESO=C(COC1CC(OC(F)(F)F)C1)NC1CC2CC1CC2NC(=O)[C@H]1CC(=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H26ClF3N2O6/c25-13-1-2-20-16(6-13)19(31)9-21(35-20)23(33)30-18-5-11-3-12(18)4-17(11)29-22(32)10-34-14-7-15(8-14)36-24(26,27)28/h1-2,6,11-12,14-15,17-18,21H,3-5,7-10H2,(H,29,32)(H,30,33)/t11?,12?,14?,15?,17?,18?,21-/m1/s1
InChIKeyVNDHIDSZBFDUIF-JTCSZCCHSA-N
MW530.93 g/mol
LogP3.16
Rot. Bonds7

About (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide

(2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide (PubChem CID 155254373) has the molecular formula C24H26ClF3N2O6 and a molecular weight of 530.93 g/mol. Its IUPAC name is (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide
PubChem CID155254373
Molecular FormulaC24H26ClF3N2O6
Molecular Weight530.93 g/mol
Exact Mass530.14
IUPAC Name(2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide
SMILESO=C(COC1CC(OC(F)(F)F)C1)NC1CC2CC1CC2NC(=O)[C@H]1CC(=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H26ClF3N2O6/c25-13-1-2-20-16(6-13)19(31)9-21(35-20)23(33)30-18-5-11-3-12(18)4-17(11)29-22(32)10-34-14-7-15(8-14)36-24(26,27)28/h1-2,6,11-12,14-15,17-18,21H,3-5,7-10H2,(H,29,32)(H,30,33)/t11?,12?,14?,15?,17?,18?,21-/m1/s1
InChIKeyVNDHIDSZBFDUIF-JTCSZCCHSA-N
XLogP3.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide?
The IUPAC name of (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide (CID 155254373) is (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide.
What is the SMILES notation for (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide?
The canonical SMILES for (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide is O=C(COC1CC(OC(F)(F)F)C1)NC1CC2CC1CC2NC(=O)[C@H]1CC(=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide?
The InChIKey is VNDHIDSZBFDUIF-JTCSZCCHSA-N. The full InChI is InChI=1S/C24H26ClF3N2O6/c25-13-1-2-20-16(6-13)19(31)9-21(35-20)23(33)30-18-5-11-3-12(18)4-17(11)29-22(32)10-34-14-7-15(8-14)36-24(26,27)28/h1-2,6,11-12,14-15,17-18,21H,3-5,7-10H2,(H,29,32)(H,30,33)/t11?,12?,14?,15?,17?,18?,21-/m1/s1.
What are the key properties of (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide?
(2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide has a molecular weight of 530.93 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide is sourced from PubChem (CID 155254373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).